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	hartrees
Energy at 0K	-532.474612
Energy at 298.15K	-532.478052
HF Energy	-532.474612
Nuclear repulsion energy	91.739771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3044	5.34
2	A'	3277	2994	0.13
3	A'	1583	1446	1.03
4	A'	1537	1404	0.45
5	A'	1279	1168	3.25
6	A'	1136	1038	5.85
7	A'	671	613	41.79
8	A'	580	530	13.55
9	A'	296	270	10.05
10	A"	3504	3201	0.29
11	A"	3401	3107	0.11
12	A"	1300	1188	0.81
13	A"	1086	992	0.00
14	A"	802	732	2.03
15	A"	273	250	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	-1.486	0.866	0.000
C2	0.000	0.898	0.000
Cl3	0.714	-0.870	0.000
H4	-2.037	0.734	0.946
H5	-2.037	0.734	-0.946
H6	0.428	1.365	-0.913
H7	0.428	1.365	0.913

	C1	C2	Cl3	H4	H5	H6	H7
C1		1.4864	2.8022	1.1024	1.1024	2.1787	2.1787
C2	1.4864		1.9066	2.2515	2.2515	1.1110	1.1110
Cl3	2.8022	1.9066		3.3213	3.3213	2.4307	2.4307
H4	1.1024	2.2515	3.3213		1.8919	3.1509	2.5445
H5	1.1024	2.2515	3.3213	1.8919		2.5445	3.1509
H6	2.1787	1.1110	2.4307	3.1509	2.5445		1.8255
H7	2.1787	1.1110	2.4307	2.5445	3.1509	1.8255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl3	110.746	C1	C2	H6	113.233
C1	C2	H7	113.233	C2	C1	H4	120.120
C2	C1	H5	120.120	Cl3	C2	H6	104.195
Cl3	C2	H7	104.195	H4	C1	H5	118.206

All results from a given calculation for CH₂CH₂Cl (2-chloroethyl radical)

using model chemistry: PBEPBE/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.112
2	C	-0.122
3	Cl	-0.179
4	H	0.091
5	H	0.091
6	H	0.115
7	H	0.115

	x	y	z	Total
	-1.175	2.058	0.000	2.370
CHELPG
AIM
ESP

	x	y	z
x	2.839	-1.048	0.000
y	-1.048	2.707	0.000
z	0.000	0.000	1.660

<r²>	75.732
(<r²>)^1/2	8.702

All results from a given calculation for CH2CH2Cl (2-chloroethyl radical)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for CH₂CH₂Cl (2-chloroethyl radical)